[gmx-users] User-defined potentials.
Ram'on Garc'ia Fern'andez
ramon at jl1.quim.ucm.es
Tue Nov 27 18:55:24 CET 2001
Could you give me some help about the usage of user-defined potentials?
It seems that the HTML manual is not quite uptodate. It says that two
files, d???.xvg and r???.xvg have to be created, but according to the
source code this is not the case.
I understand that I need to pass a command line option -table with the
filename that contains the user-defined potential. That file contains
in the columns the coulombic and van der Waals potentials. However,
how can I make a potential different for each pair of atom types?
I suppose that the user defined potential is not automatically applied
to all pairs of any type of atoms.
Another question: what is the meaning of rvdw_switch? Does it mean that
for distancer lower that this one, vdw = 0?
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